GENERAL INFO

Title: 000018514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1256.03351755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7936 4.0355 -1.9714 4.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0830 -111.3694 -153.2581 -1.9253 -6.4276 -8.8638

JOB |

Energies

Energy Value Units
SCF Done: -1256.03350815 Eh
Zero-point correction 0.335346 Eh
Thermal correction to Energy 0.358952 Eh
Thermal correction to Enthalpy 0.359896 Eh
Thermal correction to Gibbs Free Energy 0.281207 Eh
Sum of electronic and zero-point Energies -1255.698162 Eh
Sum of electronic and thermal Energies -1255.674556 Eh
Sum of electronic and thermal Enthalpies -1255.673612 Eh
Sum of electronic and thermal Free Energies -1255.752302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7526 -4.0036 -2.0702 4.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0750 -112.6170 -152.9762 -1.3773 6.5789 9.4649

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